FMO DATABASE

FMODB ID: P2KQR

Calculation Name: 1WLY-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WLY

Chain ID: A

ChEMBL ID:

UniProt ID: Q59I44

Base Structure: X-ray

Registration Date: 2018-03-01

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	325
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4588548.893369
FMO2-HF: Nuclear repulsion	4465773.21097
FMO2-HF: Total energy	-122775.682399
FMO2-MP2: Total energy	-123131.640526

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:ACE)

Summations of interaction energy for fragment #1(A:1:ACE)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
0.613	2.304	0.059	-0.814	-0.937	-0.004

Interaction energy analysis for fragmet #1(A:1:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.005

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	MET	0	-0.018	0.027	3.868	1.449	2.080	-0.008	-0.239	-0.385	0.000
4	A	4	ALA	0	0.011	-0.006	6.807	-0.064	-0.064	0.000	0.000	0.000	0.000
5	A	5	ALA	0	-0.032	0.004	10.399	0.097	0.097	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.017	-0.006	11.717	-0.002	-0.002	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.033	0.000	14.673	0.033	0.033	0.000	0.000	0.000	0.000
8	A	8	HIS	0	0.011	-0.038	13.925	0.002	0.002	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.870	0.936	18.941	0.044	0.044	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.949	0.979	22.600	0.078	0.078	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.079	0.043	24.345	0.010	0.010	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.017	0.018	25.699	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.009	-0.018	23.634	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.807	-0.891	22.027	-0.075	-0.075	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.044	-0.014	21.624	0.011	0.011	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.001	-0.009	17.151	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.001	0.006	13.819	0.018	0.018	0.000	0.000	0.000	0.000
18	A	18	TRP	0	0.001	0.005	9.497	-0.063	-0.063	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.835	-0.910	9.363	0.013	0.013	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.831	-0.927	3.310	0.928	2.009	0.068	-0.564	-0.585	-0.004
21	A	21	VAL	0	-0.057	-0.027	5.523	0.209	0.209	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.851	0.908	4.083	-1.013	-1.034	-0.001	-0.011	0.033	0.000
23	A	23	VAL	0	0.002	0.011	6.187	0.063	0.063	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.005	0.005	7.619	0.011	0.011	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.019	-0.045	10.193	-0.077	-0.077	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.053	-0.015	12.875	0.016	0.016	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.050	0.027	15.822	0.029	0.029	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.020	-0.048	19.031	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.049	0.046	22.396	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.051	-0.017	17.989	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.022	0.009	17.058	0.016	0.016	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.861	0.920	8.599	0.683	0.683	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.060	-0.032	13.145	0.033	0.033	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.985	1.001	10.231	0.418	0.418	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.042	-0.042	11.925	0.167	0.167	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.045	-0.032	13.179	-0.062	-0.062	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.018	0.000	15.815	0.022	0.022	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.032	-0.013	14.115	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.017	0.029	18.776	0.019	0.019	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.048	-0.027	21.464	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.055	-0.053	23.463	0.028	0.028	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.080	0.020	26.171	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.019	0.012	26.948	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.763	-0.861	22.616	-0.172	-0.172	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.094	-0.064	24.073	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	TYR	0	0.025	0.010	26.316	0.007	0.007	0.000	0.000	0.000	0.000
47	A	47	HIS	0	-0.009	-0.004	23.382	0.009	0.009	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.855	0.910	21.671	0.101	0.101	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.069	-0.035	23.445	0.008	0.008	0.000	0.000	0.000	0.000
50	A	50	NME	0	-0.014	0.019	26.628	0.008	0.008	0.000	0.000	0.000	0.000
51	A	59	ACE	0	0.000	-0.015	20.724	0.001	0.001	0.000	0.000	0.000	0.000
52	A	60	PRO	0	-0.047	-0.020	19.200	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	61	PRO	0	0.050	0.035	15.246	0.016	0.016	0.000	0.000	0.000	0.000
54	A	62	ILE	0	-0.035	-0.014	17.037	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	63	VAL	0	0.047	0.042	12.478	0.003	0.003	0.000	0.000	0.000	0.000
56	A	64	VAL	0	-0.031	-0.015	15.802	0.012	0.012	0.000	0.000	0.000	0.000
57	A	65	GLY	0	0.090	0.040	17.685	-0.035	-0.035	0.000	0.000	0.000	0.000
58	A	66	PHE	0	-0.015	-0.046	19.581	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	67	GLU	-1	-0.806	-0.876	21.305	-0.160	-0.160	0.000	0.000	0.000	0.000
60	A	68	ALA	0	0.009	0.017	17.560	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	69	ALA	0	0.030	0.030	19.189	0.024	0.024	0.000	0.000	0.000	0.000
62	A	70	ALA	0	-0.008	-0.017	15.764	-0.046	-0.046	0.000	0.000	0.000	0.000
63	A	71	VAL	0	-0.018	-0.005	15.078	0.049	0.049	0.000	0.000	0.000	0.000
64	A	72	VAL	0	0.001	0.006	14.986	-0.066	-0.066	0.000	0.000	0.000	0.000
65	A	73	GLU	-1	-0.817	-0.909	10.747	-0.444	-0.444	0.000	0.000	0.000	0.000
66	A	74	GLU	-1	-0.828	-0.892	12.157	-0.232	-0.232	0.000	0.000	0.000	0.000
67	A	75	VAL	0	0.006	0.002	15.023	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	76	GLY	0	0.031	0.026	18.280	0.013	0.013	0.000	0.000	0.000	0.000
69	A	77	PRO	0	-0.020	-0.027	19.424	0.010	0.010	0.000	0.000	0.000	0.000
70	A	78	GLY	0	0.039	0.010	22.842	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	79	VAL	0	-0.073	-0.018	21.550	0.002	0.002	0.000	0.000	0.000	0.000
72	A	80	THR	0	0.045	0.013	24.096	0.000	0.000	0.000	0.000	0.000	0.000
73	A	81	ASP	-1	-0.946	-0.952	26.352	-0.102	-0.102	0.000	0.000	0.000	0.000
74	A	82	PHE	0	-0.041	-0.027	21.599	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	83	THR	0	-0.014	0.001	21.928	0.008	0.008	0.000	0.000	0.000	0.000
76	A	84	VAL	0	0.004	-0.013	16.182	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	85	GLY	0	0.023	0.016	17.479	0.019	0.019	0.000	0.000	0.000	0.000
78	A	86	GLU	-1	-0.866	-0.929	18.685	-0.149	-0.149	0.000	0.000	0.000	0.000
79	A	87	ARG	1	0.852	0.924	19.523	0.156	0.156	0.000	0.000	0.000	0.000
80	A	88	VAL	0	-0.002	-0.008	19.110	0.022	0.022	0.000	0.000	0.000	0.000
81	A	89	CYS	0	-0.016	-0.015	20.741	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	90	THR	0	0.007	0.022	19.110	0.000	0.000	0.000	0.000	0.000	0.000
83	A	91	CYS	0	-0.013	-0.023	21.981	0.001	0.001	0.000	0.000	0.000	0.000
84	A	92	LEU	0	-0.004	0.004	23.784	0.018	0.018	0.000	0.000	0.000	0.000
85	A	93	PRO	0	-0.020	0.007	22.871	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	94	PRO	0	0.045	0.023	19.663	0.008	0.008	0.000	0.000	0.000	0.000
87	A	95	LEU	0	0.019	0.007	19.799	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	96	GLY	0	0.022	0.002	15.793	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	97	ALA	0	-0.052	-0.017	14.544	-0.067	-0.067	0.000	0.000	0.000	0.000
90	A	98	TYR	0	-0.029	-0.011	15.202	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	99	SER	0	0.025	-0.017	10.338	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	100	GLN	0	0.000	-0.017	6.370	-0.434	-0.434	0.000	0.000	0.000	0.000
93	A	101	GLU	-1	-0.871	-0.933	6.892	-1.620	-1.620	0.000	0.000	0.000	0.000
94	A	102	ARG	1	0.867	0.936	9.449	0.383	0.383	0.000	0.000	0.000	0.000
95	A	103	LEU	0	0.015	0.024	11.581	0.022	0.022	0.000	0.000	0.000	0.000
96	A	104	TYR	0	-0.076	-0.057	14.154	0.018	0.018	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.092	0.044	17.734	0.006	0.006	0.000	0.000	0.000	0.000
98	A	106	ALA	0	0.015	-0.009	21.224	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	107	GLU	-1	-0.955	-0.983	22.779	-0.108	-0.108	0.000	0.000	0.000	0.000
100	A	108	LYS	1	0.889	0.958	24.175	0.122	0.122	0.000	0.000	0.000	0.000
101	A	109	LEU	0	-0.082	-0.012	19.587	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	110	ILE	0	0.034	0.018	23.751	0.019	0.019	0.000	0.000	0.000	0.000
103	A	111	LYS	1	0.868	0.920	24.194	0.114	0.114	0.000	0.000	0.000	0.000
104	A	112	VAL	0	-0.029	-0.001	23.789	0.010	0.010	0.000	0.000	0.000	0.000
105	A	113	PRO	0	-0.034	-0.003	26.198	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	114	LYS	1	0.970	0.945	25.870	0.100	0.100	0.000	0.000	0.000	0.000
107	A	115	ASP	-1	-0.865	-0.930	27.986	-0.090	-0.090	0.000	0.000	0.000	0.000
108	A	116	LEU	0	-0.050	-0.003	27.390	0.006	0.006	0.000	0.000	0.000	0.000
109	A	117	ASP	-1	-0.938	-0.965	28.601	-0.103	-0.103	0.000	0.000	0.000	0.000
110	A	118	LEU	0	0.015	-0.001	27.478	0.004	0.004	0.000	0.000	0.000	0.000
111	A	119	ASP	-1	-0.798	-0.885	24.400	-0.156	-0.156	0.000	0.000	0.000	0.000
112	A	120	ASP	-1	-0.797	-0.915	19.182	-0.249	-0.249	0.000	0.000	0.000	0.000
113	A	121	VAL	0	-0.014	-0.013	21.319	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.036	-0.035	22.941	0.010	0.010	0.000	0.000	0.000	0.000
115	A	123	LEU	0	0.010	0.015	22.707	0.007	0.007	0.000	0.000	0.000	0.000
116	A	124	ALA	0	-0.014	-0.015	21.004	0.005	0.005	0.000	0.000	0.000	0.000
117	A	125	GLY	0	0.003	-0.003	23.046	0.006	0.006	0.000	0.000	0.000	0.000
118	A	126	LEU	0	0.005	0.002	25.907	0.012	0.012	0.000	0.000	0.000	0.000
119	A	127	MET	0	0.005	0.030	24.713	0.013	0.013	0.000	0.000	0.000	0.000
120	A	128	LEU	0	0.048	0.024	27.074	0.010	0.010	0.000	0.000	0.000	0.000
121	A	129	LYS	1	0.889	0.943	28.637	0.120	0.120	0.000	0.000	0.000	0.000
122	A	130	GLY	0	0.053	0.019	30.922	0.008	0.008	0.000	0.000	0.000	0.000
123	A	131	MET	0	0.042	0.008	29.152	0.007	0.007	0.000	0.000	0.000	0.000
124	A	132	THR	0	-0.051	-0.043	32.002	0.006	0.006	0.000	0.000	0.000	0.000
125	A	133	ALA	0	0.029	0.003	34.261	0.006	0.006	0.000	0.000	0.000	0.000
126	A	134	GLN	0	-0.021	-0.004	35.270	0.004	0.004	0.000	0.000	0.000	0.000
127	A	135	TYR	0	0.051	0.038	34.838	0.004	0.004	0.000	0.000	0.000	0.000
128	A	136	LEU	0	-0.020	-0.004	38.098	0.005	0.005	0.000	0.000	0.000	0.000
129	A	137	LEU	0	0.004	0.000	40.117	0.004	0.004	0.000	0.000	0.000	0.000
130	A	138	HIS	1	0.796	0.891	39.918	0.068	0.068	0.000	0.000	0.000	0.000
131	A	139	GLN	0	0.024	0.024	39.703	0.004	0.004	0.000	0.000	0.000	0.000
132	A	140	THR	0	-0.042	-0.025	41.397	0.001	0.001	0.000	0.000	0.000	0.000
133	A	141	HIS	0	0.008	-0.006	43.425	0.003	0.003	0.000	0.000	0.000	0.000
134	A	142	LYS	1	0.907	0.968	45.222	0.048	0.048	0.000	0.000	0.000	0.000
135	A	143	VAL	0	-0.022	-0.017	45.564	0.002	0.002	0.000	0.000	0.000	0.000
136	A	144	LYS	1	0.776	0.877	47.526	0.038	0.038	0.000	0.000	0.000	0.000
137	A	145	PRO	0	0.028	-0.004	50.312	0.000	0.000	0.000	0.000	0.000	0.000
138	A	146	GLY	0	-0.035	-0.006	52.785	0.001	0.001	0.000	0.000	0.000	0.000
139	A	147	ASP	-1	-0.730	-0.817	50.721	-0.040	-0.040	0.000	0.000	0.000	0.000
140	A	148	TYR	0	0.004	-0.001	52.908	0.000	0.000	0.000	0.000	0.000	0.000
141	A	149	VAL	0	-0.009	-0.012	46.329	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	150	LEU	0	0.015	0.014	48.911	0.000	0.000	0.000	0.000	0.000	0.000
143	A	151	ILE	0	-0.020	-0.024	42.838	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	152	HIS	0	0.059	0.026	44.504	0.001	0.001	0.000	0.000	0.000	0.000
145	A	153	ALA	0	-0.038	-0.008	41.300	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	154	ALA	0	0.010	-0.005	41.486	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	155	ALA	0	0.014	0.022	41.869	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	156	GLY	0	0.006	-0.006	38.421	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	157	GLY	0	0.007	0.008	34.396	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	158	MET	0	0.030	0.014	34.922	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	159	GLY	0	-0.002	0.027	36.490	0.001	0.001	0.000	0.000	0.000	0.000
152	A	160	HIS	0	-0.015	-0.038	36.566	0.002	0.002	0.000	0.000	0.000	0.000
153	A	161	ILE	0	-0.036	0.005	33.880	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	162	MET	0	-0.009	-0.020	37.517	0.001	0.001	0.000	0.000	0.000	0.000
155	A	163	VAL	0	-0.017	0.004	40.356	0.002	0.002	0.000	0.000	0.000	0.000
156	A	164	PRO	0	0.037	0.028	40.165	0.002	0.002	0.000	0.000	0.000	0.000
157	A	165	TRP	0	0.000	-0.007	35.941	0.001	0.001	0.000	0.000	0.000	0.000
158	A	166	ALA	0	0.033	0.005	41.911	0.002	0.002	0.000	0.000	0.000	0.000
159	A	167	ARG	1	0.898	0.946	44.894	0.045	0.045	0.000	0.000	0.000	0.000
160	A	168	HIS	0	-0.020	-0.002	43.578	0.002	0.002	0.000	0.000	0.000	0.000
161	A	169	LEU	0	-0.069	-0.033	42.707	0.001	0.001	0.000	0.000	0.000	0.000
162	A	170	GLY	0	0.012	0.005	46.677	0.002	0.002	0.000	0.000	0.000	0.000
163	A	171	ALA	0	-0.004	0.011	48.727	0.002	0.002	0.000	0.000	0.000	0.000
164	A	172	THR	0	-0.040	-0.018	50.619	0.000	0.000	0.000	0.000	0.000	0.000
165	A	173	VAL	0	-0.003	-0.018	46.599	0.000	0.000	0.000	0.000	0.000	0.000
166	A	174	ILE	0	0.023	0.012	49.868	0.001	0.001	0.000	0.000	0.000	0.000
167	A	175	GLY	0	0.017	0.008	47.487	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	176	THR	0	-0.015	-0.026	47.168	0.001	0.001	0.000	0.000	0.000	0.000
169	A	177	VAL	0	-0.081	-0.048	45.453	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	178	SER	0	0.088	0.026	45.453	0.000	0.000	0.000	0.000	0.000	0.000
171	A	179	THR	0	-0.045	-0.010	46.266	0.001	0.001	0.000	0.000	0.000	0.000
172	A	180	GLU	-1	-0.758	-0.904	48.623	-0.034	-0.034	0.000	0.000	0.000	0.000
173	A	181	GLU	-1	-0.893	-0.936	45.064	-0.042	-0.042	0.000	0.000	0.000	0.000
174	A	182	LYS	1	0.846	0.917	42.109	0.047	0.047	0.000	0.000	0.000	0.000
175	A	183	ALA	0	0.062	0.045	45.648	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	184	GLU	-1	-0.715	-0.845	48.080	-0.038	-0.038	0.000	0.000	0.000	0.000
177	A	185	THR	0	-0.077	-0.034	41.586	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.029	-0.001	44.668	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	187	ARG	1	0.835	0.900	45.669	0.037	0.037	0.000	0.000	0.000	0.000
180	A	188	LYS	1	0.879	0.937	45.343	0.042	0.042	0.000	0.000	0.000	0.000
181	A	189	LEU	0	-0.007	0.009	40.125	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	190	GLY	0	0.011	0.010	43.961	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	191	CYS	0	-0.066	-0.014	46.335	0.001	0.001	0.000	0.000	0.000	0.000
184	A	192	HIS	0	-0.023	0.014	48.756	0.001	0.001	0.000	0.000	0.000	0.000
185	A	193	HIS	0	0.028	0.012	51.864	0.002	0.002	0.000	0.000	0.000	0.000
186	A	194	THR	0	-0.007	-0.006	49.411	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	195	ILE	0	-0.002	0.008	50.995	0.001	0.001	0.000	0.000	0.000	0.000
188	A	196	ASN	0	0.043	0.047	50.684	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	197	TYR	0	-0.003	-0.021	44.759	0.001	0.001	0.000	0.000	0.000	0.000
190	A	198	SER	0	-0.078	-0.064	50.184	0.001	0.001	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.033	-0.021	52.061	0.001	0.001	0.000	0.000	0.000	0.000
192	A	200	GLN	0	0.020	0.021	54.857	0.000	0.000	0.000	0.000	0.000	0.000
193	A	201	ASP	-1	-0.725	-0.852	55.368	-0.030	-0.030	0.000	0.000	0.000	0.000
194	A	202	PHE	0	-0.013	-0.050	51.087	0.000	0.000	0.000	0.000	0.000	0.000
195	A	203	ALA	0	-0.007	0.000	54.729	0.000	0.000	0.000	0.000	0.000	0.000
196	A	204	GLU	-1	-0.947	-0.969	56.671	-0.025	-0.025	0.000	0.000	0.000	0.000
197	A	205	VAL	0	0.054	0.017	56.562	0.000	0.000	0.000	0.000	0.000	0.000
198	A	206	VAL	0	-0.014	-0.007	53.851	0.000	0.000	0.000	0.000	0.000	0.000
199	A	207	ARG	1	0.822	0.908	57.006	0.029	0.029	0.000	0.000	0.000	0.000
200	A	208	GLU	-1	-0.901	-0.943	60.538	-0.026	-0.026	0.000	0.000	0.000	0.000
201	A	209	ILE	0	-0.035	-0.017	55.431	0.000	0.000	0.000	0.000	0.000	0.000
202	A	210	THR	0	-0.077	-0.044	57.031	0.000	0.000	0.000	0.000	0.000	0.000
203	A	211	GLY	0	0.016	0.017	60.005	0.000	0.000	0.000	0.000	0.000	0.000
204	A	212	GLY	0	-0.042	-0.048	62.695	0.001	0.001	0.000	0.000	0.000	0.000
205	A	213	LYS	1	0.879	0.941	60.961	0.025	0.025	0.000	0.000	0.000	0.000
206	A	214	GLY	0	0.031	0.024	57.713	0.000	0.000	0.000	0.000	0.000	0.000
207	A	215	VAL	0	-0.030	-0.028	52.215	0.000	0.000	0.000	0.000	0.000	0.000
208	A	216	ASP	-1	-0.851	-0.936	52.162	-0.035	-0.035	0.000	0.000	0.000	0.000
209	A	217	VAL	0	-0.009	0.007	46.682	0.000	0.000	0.000	0.000	0.000	0.000
210	A	218	VAL	0	0.003	0.014	47.581	0.000	0.000	0.000	0.000	0.000	0.000
211	A	219	TYR	0	-0.016	-0.022	42.635	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.760	-0.849	44.219	-0.047	-0.047	0.000	0.000	0.000	0.000
213	A	221	SER	0	-0.014	-0.013	38.924	0.000	0.000	0.000	0.000	0.000	0.000
214	A	222	ILE	0	0.026	0.013	40.314	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	223	GLY	0	0.014	0.010	42.985	0.000	0.000	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.932	0.979	44.506	0.038	0.038	0.000	0.000	0.000	0.000
217	A	225	ASP	-1	-0.908	-0.963	46.795	-0.038	-0.038	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.048	-0.052	46.931	0.001	0.001	0.000	0.000	0.000	0.000
219	A	227	LEU	0	0.026	0.020	46.955	0.001	0.001	0.000	0.000	0.000	0.000
220	A	228	GLN	0	0.057	0.028	49.353	0.001	0.001	0.000	0.000	0.000	0.000
221	A	229	LYS	1	0.940	0.981	52.755	0.030	0.030	0.000	0.000	0.000	0.000
222	A	230	SER	0	-0.015	-0.046	48.435	0.000	0.000	0.000	0.000	0.000	0.000
223	A	231	LEU	0	-0.028	-0.007	51.308	0.000	0.000	0.000	0.000	0.000	0.000
224	A	232	ASP	-1	-0.829	-0.909	53.439	-0.029	-0.029	0.000	0.000	0.000	0.000
225	A	233	CYS	0	-0.098	-0.021	53.341	0.001	0.001	0.000	0.000	0.000	0.000
226	A	234	LEU	0	-0.055	0.010	51.358	0.000	0.000	0.000	0.000	0.000	0.000
227	A	235	ARG	1	0.964	1.008	55.369	0.033	0.033	0.000	0.000	0.000	0.000
228	A	236	PRO	0	-0.019	-0.030	56.921	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	237	ARG	1	0.901	0.944	56.229	0.030	0.030	0.000	0.000	0.000	0.000
230	A	238	GLY	0	0.014	0.027	53.658	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	239	MET	0	0.004	0.008	47.304	0.000	0.000	0.000	0.000	0.000	0.000
232	A	240	CYS	0	0.032	0.018	48.487	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	241	ALA	0	0.011	-0.011	43.036	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	242	ALA	0	0.044	0.019	43.623	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	243	TYR	0	-0.016	-0.025	36.719	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	244	GLY	0	-0.037	-0.012	37.693	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	245	HIS	0	-0.001	-0.016	37.970	0.003	0.003	0.000	0.000	0.000	0.000
238	A	246	ALA	0	-0.012	-0.002	38.709	0.001	0.001	0.000	0.000	0.000	0.000
239	A	247	SER	0	-0.044	-0.008	39.693	0.001	0.001	0.000	0.000	0.000	0.000
240	A	248	GLY	0	0.020	0.006	41.626	0.003	0.003	0.000	0.000	0.000	0.000
241	A	249	VAL	0	-0.042	-0.031	40.996	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	250	ALA	0	0.017	0.006	43.404	0.002	0.002	0.000	0.000	0.000	0.000
243	A	251	ASP	-1	-0.917	-0.959	46.905	-0.033	-0.033	0.000	0.000	0.000	0.000
244	A	252	PRO	0	-0.035	-0.022	49.121	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	253	ILE	0	0.006	0.013	50.267	0.001	0.001	0.000	0.000	0.000	0.000
246	A	254	ARG	1	0.906	0.959	52.721	0.026	0.026	0.000	0.000	0.000	0.000
247	A	255	VAL	0	0.032	0.004	54.505	0.000	0.000	0.000	0.000	0.000	0.000
248	A	256	VAL	0	0.034	0.007	55.923	0.000	0.000	0.000	0.000	0.000	0.000
249	A	257	GLU	-1	-0.897	-0.953	59.557	-0.024	-0.024	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.777	-0.894	54.856	-0.030	-0.030	0.000	0.000	0.000	0.000
251	A	259	LEU	0	-0.016	-0.010	52.359	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	260	GLY	0	0.012	0.006	56.387	0.000	0.000	0.000	0.000	0.000	0.000
253	A	261	VAL	0	-0.005	-0.011	59.773	0.000	0.000	0.000	0.000	0.000	0.000
254	A	262	ARG	1	0.759	0.887	55.807	0.031	0.031	0.000	0.000	0.000	0.000
255	A	263	GLY	0	0.011	0.007	60.304	0.000	0.000	0.000	0.000	0.000	0.000
256	A	264	SER	0	-0.092	-0.053	58.652	0.000	0.000	0.000	0.000	0.000	0.000
257	A	265	LEU	0	-0.028	0.003	54.077	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	266	PHE	0	0.001	0.008	50.442	0.000	0.000	0.000	0.000	0.000	0.000
259	A	267	ILE	0	0.008	-0.002	47.381	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	268	THR	0	-0.010	-0.005	43.575	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	269	ARG	1	0.950	0.991	36.454	0.064	0.064	0.000	0.000	0.000	0.000
262	A	270	PRO	0	-0.101	-0.041	38.945	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	271	ALA	0	0.038	-0.003	34.217	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	272	LEU	0	0.020	-0.002	29.657	0.001	0.001	0.000	0.000	0.000	0.000
265	A	273	TRP	0	0.034	0.021	26.638	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	274	HIS	0	0.001	-0.019	31.838	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	275	TYR	0	-0.003	0.012	34.607	0.005	0.005	0.000	0.000	0.000	0.000
268	A	276	MET	0	-0.004	0.013	27.404	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	277	SER	0	-0.040	-0.052	31.121	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	278	ASN	0	0.051	0.032	32.553	0.001	0.001	0.000	0.000	0.000	0.000
271	A	279	ARG	1	0.860	0.906	26.620	0.121	0.121	0.000	0.000	0.000	0.000
272	A	280	SER	0	0.050	0.031	31.945	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	281	GLU	-1	-0.820	-0.889	34.546	-0.075	-0.075	0.000	0.000	0.000	0.000
274	A	282	ILE	0	-0.043	-0.003	28.359	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	283	ASP	-1	-0.835	-0.923	30.280	-0.110	-0.110	0.000	0.000	0.000	0.000
276	A	284	GLU	-1	-0.987	-0.985	32.434	-0.066	-0.066	0.000	0.000	0.000	0.000
277	A	285	GLY	0	0.025	0.010	34.364	0.002	0.002	0.000	0.000	0.000	0.000
278	A	286	SER	0	-0.017	-0.034	29.843	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	287	LYS	1	0.908	0.955	31.871	0.072	0.072	0.000	0.000	0.000	0.000
280	A	288	CYS	0	-0.088	-0.013	34.095	0.004	0.004	0.000	0.000	0.000	0.000
281	A	289	LEU	0	0.041	0.004	30.521	0.003	0.003	0.000	0.000	0.000	0.000
282	A	290	PHE	0	-0.013	-0.031	27.270	0.000	0.000	0.000	0.000	0.000	0.000
283	A	291	ASP	-1	-0.819	-0.906	33.074	-0.075	-0.075	0.000	0.000	0.000	0.000
284	A	292	ALA	0	-0.021	-0.006	36.592	0.004	0.004	0.000	0.000	0.000	0.000
285	A	293	VAL	0	-0.036	-0.017	31.771	0.002	0.002	0.000	0.000	0.000	0.000
286	A	294	LYS	1	0.886	0.946	32.974	0.089	0.089	0.000	0.000	0.000	0.000
287	A	295	ALA	0	-0.045	0.001	36.004	0.003	0.003	0.000	0.000	0.000	0.000
288	A	296	GLY	0	-0.004	0.001	37.915	0.004	0.004	0.000	0.000	0.000	0.000
289	A	297	VAL	0	-0.070	-0.026	39.103	0.002	0.002	0.000	0.000	0.000	0.000
290	A	298	LEU	0	-0.041	-0.017	35.437	0.001	0.001	0.000	0.000	0.000	0.000
291	A	299	HIS	0	0.044	0.012	32.924	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	300	SER	0	-0.050	-0.017	28.408	0.001	0.001	0.000	0.000	0.000	0.000
293	A	301	SER	0	-0.006	-0.012	31.507	0.000	0.000	0.000	0.000	0.000	0.000
294	A	302	VAL	0	0.061	0.034	26.038	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	303	ALA	0	-0.054	-0.024	29.085	0.006	0.006	0.000	0.000	0.000	0.000
296	A	304	LYS	1	0.900	0.955	25.637	0.097	0.097	0.000	0.000	0.000	0.000
297	A	305	THR	0	0.018	0.018	21.511	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	306	PHE	0	0.004	-0.005	20.374	0.022	0.022	0.000	0.000	0.000	0.000
299	A	307	PRO	0	0.049	0.042	15.682	-0.023	-0.023	0.000	0.000	0.000	0.000
300	A	308	LEU	0	-0.011	0.010	11.667	0.020	0.020	0.000	0.000	0.000	0.000
301	A	309	ARG	1	0.839	0.885	12.724	0.192	0.192	0.000	0.000	0.000	0.000
302	A	310	GLU	-1	-0.926	-0.964	14.417	-0.081	-0.081	0.000	0.000	0.000	0.000
303	A	311	ALA	0	0.031	0.013	17.348	0.017	0.017	0.000	0.000	0.000	0.000
304	A	312	ALA	0	-0.009	-0.007	19.070	0.015	0.015	0.000	0.000	0.000	0.000
305	A	313	ALA	0	0.031	0.012	21.563	0.011	0.011	0.000	0.000	0.000	0.000
306	A	314	ALA	0	0.022	0.025	21.645	0.009	0.009	0.000	0.000	0.000	0.000
307	A	315	HIS	0	-0.005	-0.023	22.311	0.022	0.022	0.000	0.000	0.000	0.000
308	A	316	LYS	1	0.828	0.897	24.462	0.077	0.077	0.000	0.000	0.000	0.000
309	A	317	TYR	0	0.020	0.000	26.754	0.006	0.006	0.000	0.000	0.000	0.000
310	A	318	MET	0	-0.065	-0.027	26.449	0.005	0.005	0.000	0.000	0.000	0.000
311	A	319	GLY	0	-0.041	-0.024	29.263	0.004	0.004	0.000	0.000	0.000	0.000
312	A	320	GLY	0	0.029	0.031	31.669	0.005	0.005	0.000	0.000	0.000	0.000
313	A	321	ARG	1	0.765	0.899	30.701	0.095	0.095	0.000	0.000	0.000	0.000
314	A	322	GLN	0	0.046	0.017	34.040	0.000	0.000	0.000	0.000	0.000	0.000
315	A	323	THR	0	-0.029	-0.016	32.630	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	324	ILE	0	0.023	0.014	33.977	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	325	GLY	0	-0.010	-0.006	31.803	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	326	SER	0	-0.037	-0.034	26.745	0.004	0.004	0.000	0.000	0.000	0.000
319	A	327	ILE	0	0.022	0.019	23.854	0.005	0.005	0.000	0.000	0.000	0.000
320	A	328	VAL	0	-0.013	-0.006	20.576	-0.006	-0.006	0.000	0.000	0.000	0.000
321	A	329	LEU	0	-0.040	-0.027	17.179	0.011	0.011	0.000	0.000	0.000	0.000
322	A	330	LEU	0	0.033	0.003	16.563	-0.020	-0.020	0.000	0.000	0.000	0.000
323	A	331	PRO	0	0.005	-0.006	11.511	0.007	0.007	0.000	0.000	0.000	0.000
324	A	332	GLN	0	0.037	0.012	7.653	0.106	0.106	0.000	0.000	0.000	0.000
325	A	333	ALA	-1	-0.806	-0.839	11.766	-0.191	-0.191	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:ACE)